#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:15:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178695 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/06/4080602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4080602
loop_
_publ_author_name
'Turbervill, Robert S. P.'
'Jupp, Andrew R.'
'McCullough, Phillip S. B.'
'Ergöçmen, Doruk'
'Goicoechea, Jose M.'
_publ_contact_author
;
 Dr. J. M. Goicoechea           
 Chemistry Research Laboratory
 University of Oxford
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_section_title
;
 Synthesis and Characterization of Free and Coordinated
 1,2,3-Tripnictolide Anions
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2234
_journal_paper_doi               10.1021/om4001296
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H40 K O8, C14 H10 P3'
_chemical_formula_sum            'C34 H50 K O8 P3'
_chemical_formula_weight         718.75
_chemical_name_systematic
; 
[K-(18-crown-6)(THF)2][P3C2Ph2]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.827(2)
_cell_angle_beta                 99.635(2)
_cell_angle_gamma                106.361(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4833(2)
_cell_length_b                   11.1755(2)
_cell_length_c                   17.2569(3)
_cell_measurement_reflns_used    23704
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3927
_cell_measurement_theta_min      4.1597
_cell_volume                     1894.01(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5035
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39124
_diffrn_reflns_theta_full        76.58
_diffrn_reflns_theta_max         76.58
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.5774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.8050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                7477
_reflns_number_total             7877
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om4001296_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        1894.01(6)
_cod_database_code               4080602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.58125(4) 0.38345(3) 0.31558(2) 0.03653(10) Uani 1 1 d . . .
P2 P 0.70095(4) 0.37155(4) 0.23095(3) 0.04149(10) Uani 1 1 d . . .
P3 P 0.63578(4) 0.48702(4) 0.15408(2) 0.03738(10) Uani 1 1 d . . .
C1 C 0.51754(14) 0.52934(13) 0.20352(8) 0.0304(3) Uani 1 1 d . . .
C2 C 0.49473(14) 0.48492(13) 0.27513(8) 0.0311(3) Uani 1 1 d . . .
C3 C 0.45382(14) 0.62008(13) 0.16698(8) 0.0305(3) Uani 1 1 d . . .
C4 C 0.40376(15) 0.60355(14) 0.08509(9) 0.0355(3) Uani 1 1 d . . .
H4 H 0.4073 0.5317 0.0529 0.043 Uiso 1 1 calc R . .
C5 C 0.34903(17) 0.69020(16) 0.04992(9) 0.0415(3) Uani 1 1 d . . .
H5 H 0.3153 0.6768 -0.0058 0.050 Uiso 1 1 calc R . .
C6 C 0.34334(17) 0.79581(16) 0.09543(10) 0.0438(4) Uani 1 1 d . . .
H6 H 0.3058 0.8550 0.0714 0.053 Uiso 1 1 calc R . .
C7 C 0.39316(17) 0.81421(15) 0.17666(10) 0.0411(3) Uani 1 1 d . . .
H7 H 0.3902 0.8868 0.2083 0.049 Uiso 1 1 calc R . .
C8 C 0.44708(15) 0.72772(13) 0.21198(9) 0.0345(3) Uani 1 1 d . . .
H8 H 0.4801 0.7416 0.2677 0.041 Uiso 1 1 calc R . .
C9 C 0.39363(15) 0.51506(13) 0.31866(8) 0.0324(3) Uani 1 1 d . . .
C10 C 0.26037(16) 0.49950(15) 0.28002(10) 0.0387(3) Uani 1 1 d . . .
H10 H 0.2333 0.4687 0.2249 0.046 Uiso 1 1 calc R . .
C11 C 0.16710(18) 0.52844(17) 0.32094(12) 0.0499(4) Uani 1 1 d . . .
H11 H 0.0768 0.5166 0.2939 0.060 Uiso 1 1 calc R . .
C12 C 0.2057(2) 0.57466(18) 0.40119(12) 0.0551(5) Uani 1 1 d . . .
H12 H 0.1426 0.5965 0.4289 0.066 Uiso 1 1 calc R . .
C13 C 0.3358(2) 0.58886(17) 0.44058(11) 0.0525(4) Uani 1 1 d . . .
H13 H 0.3620 0.6192 0.4957 0.063 Uiso 1 1 calc R . .
C14 C 0.42914(18) 0.55887(15) 0.39988(9) 0.0409(3) Uani 1 1 d . . .
H14 H 0.5183 0.5684 0.4278 0.049 Uiso 1 1 calc R . .
K101 K 0.0000 0.0000 0.5000 0.03431(10) Uani 1 2 d S . .
O101 O 0.00329(13) -0.25258(10) 0.49176(8) 0.0485(3) Uani 1 1 d . A .
O102 O -0.17814(12) -0.18086(11) 0.37991(7) 0.0478(3) Uani 1 1 d . A .
O103 O -0.13965(13) 0.07770(12) 0.37160(8) 0.0528(3) Uani 1 1 d . A .
C101 C -0.1179(2) -0.33944(16) 0.44658(15) 0.0611(5) Uani 1 1 d . . .
H10A H -0.1938 -0.3435 0.4746 0.073 Uiso 1 1 calc R A .
H10B H -0.1067 -0.4245 0.4394 0.073 Uiso 1 1 calc R . .
C102 C -0.1476(2) -0.29709(17) 0.36860(13) 0.0588(5) Uani 1 1 d . A .
H10C H -0.0681 -0.2854 0.3429 0.071 Uiso 1 1 calc R . .
H10D H -0.2257 -0.3614 0.3337 0.071 Uiso 1 1 calc R . .
C103 C -0.2041(2) -0.1324(2) 0.30799(11) 0.0595(5) Uani 1 1 d . . .
H10E H -0.2748 -0.1971 0.2686 0.071 Uiso 1 1 calc R A .
H10F H -0.1206 -0.1076 0.2860 0.071 Uiso 1 1 calc R . .
C104 C -0.2512(2) -0.0207(2) 0.32489(12) 0.0648(5) Uani 1 1 d . A .
H10G H -0.2846 0.0073 0.2746 0.078 Uiso 1 1 calc R . .
H10H H -0.3264 -0.0427 0.3540 0.078 Uiso 1 1 calc R . .
C105 C -0.1717(2) 0.1902(2) 0.39067(13) 0.0647(6) Uani 1 1 d . . .
H10I H -0.2399 0.1756 0.4249 0.078 Uiso 1 1 calc R A .
H10J H -0.2098 0.2186 0.3416 0.078 Uiso 1 1 calc R . .
C106 C 0.0453(3) -0.28724(18) 0.56717(13) 0.0636(6) Uani 1 1 d . . .
H10K H 0.0616 -0.3702 0.5602 0.076 Uiso 1 1 calc R A .
H10L H -0.0266 -0.2938 0.5986 0.076 Uiso 1 1 calc R . .
O1T O 0.1860(3) 0.0389(3) 0.3997(2) 0.0755(9) Uani 0.679(4) 1 d P A 1
C1T C 0.2181(7) -0.0662(7) 0.3674(3) 0.0705(12) Uani 0.679(4) 1 d P A 1
H1T1 H 0.1965 -0.0738 0.3087 0.085 Uiso 0.679(4) 1 calc PR A 1
H1T2 H 0.1609 -0.1432 0.3832 0.085 Uiso 0.679(4) 1 calc PR A 1
C2T C 0.3633(5) -0.0574(5) 0.3936(3) 0.0827(11) Uani 0.679(4) 1 d P A 1
H2T1 H 0.3808 -0.0866 0.4458 0.099 Uiso 0.679(4) 1 calc PR A 1
H2T2 H 0.3960 -0.1046 0.3541 0.099 Uiso 0.679(4) 1 calc PR A 1
C3T C 0.4227(6) 0.0792(6) 0.3982(5) 0.107(2) Uani 0.679(4) 1 d PU A 1
H3T1 H 0.4461 0.1011 0.3469 0.128 Uiso 0.679(4) 1 calc PR A 1
H3T2 H 0.5060 0.1099 0.4400 0.128 Uiso 0.679(4) 1 calc PR A 1
C4T C 0.3069(11) 0.1422(9) 0.4196(5) 0.0821(16) Uani 0.679(4) 1 d PU A 1
H4T1 H 0.3266 0.1762 0.4766 0.098 Uiso 0.679(4) 1 calc PR A 1
H4T2 H 0.3006 0.2104 0.3875 0.098 Uiso 0.679(4) 1 calc PR A 1
O1TA O 0.2147(8) 0.0251(8) 0.4360(5) 0.0755(9) Uani 0.321(4) 1 d P A 2
C1TA C 0.2384(17) -0.0754(18) 0.3933(7) 0.0705(12) Uani 0.321(4) 1 d P A 2
H1T3 H 0.1644 -0.1160 0.3469 0.085 Uiso 0.321(4) 1 calc PR A 2
H1T4 H 0.2549 -0.1392 0.4269 0.085 Uiso 0.321(4) 1 calc PR A 2
C2TA C 0.3732(12) 0.0051(12) 0.3681(7) 0.0827(11) Uani 0.321(4) 1 d P A 2
H2T3 H 0.4402 -0.0415 0.3657 0.099 Uiso 0.321(4) 1 calc PR A 2
H2T4 H 0.3547 0.0396 0.3179 0.099 Uiso 0.321(4) 1 calc PR A 2
C3TA C 0.4134(14) 0.1074(14) 0.4433(11) 0.107(2) Uani 0.321(4) 1 d PU A 2
H3T3 H 0.4402 0.0723 0.4921 0.128 Uiso 0.321(4) 1 calc PR A 2
H3T4 H 0.4890 0.1810 0.4382 0.128 Uiso 0.321(4) 1 calc PR A 2
C4TA C 0.326(3) 0.131(2) 0.4439(11) 0.0821(16) Uani 0.321(4) 1 d P A 2
H4T3 H 0.3114 0.1801 0.3998 0.098 Uiso 0.321(4) 1 calc PR A 2
H4T4 H 0.3363 0.1854 0.4943 0.098 Uiso 0.321(4) 1 calc PR A 2
K201 K 0.0000 0.0000 0.0000 0.03488(10) Uani 1 2 d S . .
O201 O 0.27667(12) 0.05192(11) 0.00737(7) 0.0457(3) Uani 1 1 d . B .
O202 O 0.17914(13) 0.16983(11) 0.12585(7) 0.0482(3) Uani 1 1 d . B .
O203 O 0.09567(13) -0.07526(11) -0.13603(7) 0.0464(3) Uani 1 1 d . B .
C201 C 0.35504(19) 0.16778(18) 0.05491(13) 0.0558(5) Uani 1 1 d . . .
H20A H 0.3378 0.2391 0.0291 0.067 Uiso 1 1 calc R B .
H20B H 0.4528 0.1760 0.0609 0.067 Uiso 1 1 calc R . .
C202 C 0.31719(19) 0.17057(18) 0.13398(12) 0.0557(5) Uani 1 1 d . B .
H20C H 0.3292 0.0963 0.1583 0.067 Uiso 1 1 calc R . .
H20D H 0.3770 0.2473 0.1692 0.067 Uiso 1 1 calc R . .
C203 C 0.1351(2) 0.16959(17) 0.19894(10) 0.0545(5) Uani 1 1 d . . .
H20E H 0.1984 0.2397 0.2382 0.065 Uiso 1 1 calc R B .
H20F H 0.1334 0.0895 0.2199 0.065 Uiso 1 1 calc R . .
C204 C 0.0037(2) -0.18432(17) -0.18575(11) 0.0557(5) Uani 1 1 d . . .
H20G H 0.0037 -0.2604 -0.1602 0.067 Uiso 1 1 calc R B .
H20H H 0.0322 -0.1942 -0.2372 0.067 Uiso 1 1 calc R . .
C205 C 0.2276(2) -0.08686(19) -0.11301(11) 0.0533(4) Uani 1 1 d . . .
H20I H 0.2629 -0.1067 -0.1607 0.064 Uiso 1 1 calc R B .
H20J H 0.2242 -0.1560 -0.0804 0.064 Uiso 1 1 calc R . .
C206 C 0.31822(19) 0.03418(19) -0.06637(12) 0.0525(4) Uani 1 1 d . B .
H20K H 0.4134 0.0323 -0.0565 0.063 Uiso 1 1 calc R . .
H20L H 0.3128 0.1048 -0.0965 0.063 Uiso 1 1 calc R . .
O1U O -0.01947(18) -0.21428(12) 0.06156(8) 0.0650(4) Uani 1 1 d . B .
C1U C -0.0550(8) -0.2237(4) 0.1392(2) 0.0580(13) Uani 0.677(14) 1 d P B 1
H1U1 H -0.1547 -0.2535 0.1345 0.070 Uiso 0.677(14) 1 calc PR B 1
H1U2 H -0.0181 -0.1415 0.1737 0.070 Uiso 0.677(14) 1 calc PR B 1
C1UA C 0.0243(16) -0.1888(10) 0.1419(4) 0.056(3) Uani 0.323(14) 1 d P B 2
H1U3 H -0.0317 -0.1446 0.1664 0.068 Uiso 0.323(14) 1 calc PR B 2
H1U4 H 0.1201 -0.1354 0.1556 0.068 Uiso 0.323(14) 1 calc PR B 2
C2U C 0.0096(2) -0.3186(2) 0.17131(13) 0.0588(5) Uani 1 1 d . . .
H2U1 H -0.0384 -0.3619 0.2106 0.071 Uiso 1 1 calc R B 1
H2U2 H 0.1064 -0.2785 0.1961 0.071 Uiso 1 1 calc R B 1
C3U C -0.0061(2) -0.40843(18) 0.09756(14) 0.0605(5) Uani 1 1 d . B .
H3U1 H 0.0802 -0.4265 0.0945 0.073 Uiso 1 1 calc R . .
H3U2 H -0.0775 -0.4887 0.0966 0.073 Uiso 1 1 calc R . .
C4U C -0.0454(3) -0.3406(2) 0.03098(15) 0.0816(8) Uani 1 1 d . . .
H4U1 H 0.0078 -0.3472 -0.0106 0.098 Uiso 1 1 calc R B .
H4U2 H -0.1429 -0.3782 0.0070 0.098 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 P1 P2 100.11(5) . .
P3 P2 P1 98.95(2) . .
C1 P3 P2 100.15(5) . .
C2 C1 C3 123.95(12) . .
C2 C1 P3 120.43(11) . .
C3 C1 P3 115.49(10) . .
C1 C2 C9 122.84(13) . .
C1 C2 P1 120.35(11) . .
C9 C2 P1 116.76(10) . .
C4 C3 C8 117.36(13) . .
C4 C3 C1 120.76(12) . .
C8 C3 C1 121.81(12) . .
C5 C4 C3 121.28(14) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C6 C5 C4 120.42(15) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 119.15(15) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C8 C7 C6 120.58(15) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C3 121.20(14) . .
C7 C8 H8 119.4 . .
C3 C8 H8 119.4 . .
C14 C9 C10 117.81(14) . .
C14 C9 C2 120.75(14) . .
C10 C9 C2 121.44(13) . .
C11 C10 C9 121.05(16) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 120.06(17) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 119.78(16) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.26(17) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 121.01(16) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
O1TA K101 O1TA 180.000(1) . 2_556
O1TA K101 O102 96.0(2) . .
O1TA K101 O102 84.0(2) 2_556 .
O1TA K101 O102 84.0(2) . 2_556
O1TA K101 O102 96.0(2) 2_556 2_556
O102 K101 O102 180.0 . 2_556
O1TA K101 O1T 165.59(16) . 2_556
O1TA K101 O1T 14.41(16) 2_556 2_556
O102 K101 O1T 92.39(8) . 2_556
O102 K101 O1T 87.61(8) 2_556 2_556
O1TA K101 O1T 14.41(16) . .
O1TA K101 O1T 165.59(16) 2_556 .
O102 K101 O1T 87.61(8) . .
O102 K101 O1T 92.39(9) 2_556 .
O1T K101 O1T 180.0 2_556 .
O1TA K101 O103 87.31(18) . 2_556
O1TA K101 O103 92.69(18) 2_556 2_556
O102 K101 O103 119.09(4) . 2_556
O102 K101 O103 60.91(4) 2_556 2_556
O1T K101 O103 78.36(9) 2_556 2_556
O1T K101 O103 101.64(9) . 2_556
O1TA K101 O103 92.69(18) . .
O1TA K101 O103 87.31(18) 2_556 .
O102 K101 O103 60.91(4) . .
O102 K101 O103 119.09(4) 2_556 .
O1T K101 O103 101.64(9) 2_556 .
O1T K101 O103 78.36(9) . .
O103 K101 O103 180.00(4) 2_556 .
O1TA K101 O101 82.02(19) . .
O1TA K101 O101 97.98(19) 2_556 .
O102 K101 O101 60.07(4) . .
O102 K101 O101 119.93(4) 2_556 .
O1T K101 O101 92.06(8) 2_556 .
O1T K101 O101 87.94(8) . .
O103 K101 O101 60.32(4) 2_556 .
O103 K101 O101 119.68(4) . .
O1TA K101 O101 97.98(19) . 2_556
O1TA K101 O101 82.02(19) 2_556 2_556
O102 K101 O101 119.93(4) . 2_556
O102 K101 O101 60.07(4) 2_556 2_556
O1T K101 O101 87.94(8) 2_556 2_556
O1T K101 O101 92.06(8) . 2_556
O103 K101 O101 119.68(4) 2_556 2_556
O103 K101 O101 60.32(4) . 2_556
O101 K101 O101 180.0 . 2_556
C101 O101 C106 113.39(15) . .
C101 O101 K101 113.31(10) . .
C106 O101 K101 113.21(10) . .
C103 O102 C102 112.35(15) . .
C103 O102 K101 112.72(10) . .
C102 O102 K101 115.66(11) . .
C105 O103 C104 113.64(16) . .
C105 O103 K101 114.25(11) . .
C104 O103 K101 113.70(11) . .
O101 C101 C102 108.48(15) . .
O101 C101 H10A 110.0 . .
C102 C101 H10A 110.0 . .
O101 C101 H10B 110.0 . .
C102 C101 H10B 110.0 . .
H10A C101 H10B 108.4 . .
O102 C102 C101 108.96(15) . .
O102 C102 H10C 109.9 . .
C101 C102 H10C 109.9 . .
O102 C102 H10D 109.9 . .
C101 C102 H10D 109.9 . .
H10C C102 H10D 108.3 . .
O102 C103 C104 107.95(16) . .
O102 C103 H10E 110.1 . .
C104 C103 H10E 110.1 . .
O102 C103 H10F 110.1 . .
C104 C103 H10F 110.1 . .
H10E C103 H10F 108.4 . .
O103 C104 C103 108.39(16) . .
O103 C104 H10G 110.0 . .
C103 C104 H10G 110.0 . .
O103 C104 H10H 110.0 . .
C103 C104 H10H 110.0 . .
H10G C104 H10H 108.4 . .
O103 C105 C106 108.11(16) . 2_556
O103 C105 H10I 110.1 . .
C106 C105 H10I 110.1 2_556 .
O103 C105 H10J 110.1 . .
C106 C105 H10J 110.1 2_556 .
H10I C105 H10J 108.4 . .
O101 C106 C105 108.90(15) . 2_556
O101 C106 H10K 109.9 . .
C105 C106 H10K 109.9 2_556 .
O101 C106 H10L 109.9 . .
C105 C106 H10L 109.9 2_556 .
H10K C106 H10L 108.3 . .
C1T O1T C4T 108.2(6) . .
C1T O1T K101 118.1(3) . .
C4T O1T K101 120.3(4) . .
O1T C1T C2T 112.6(5) . .
O1T C1T H1T1 109.1 . .
C2T C1T H1T1 109.1 . .
O1T C1T H1T2 109.1 . .
C2T C1T H1T2 109.1 . .
H1T1 C1T H1T2 107.8 . .
C3T C2T C1T 98.9(5) . .
C3T C2T H2T1 112.0 . .
C1T C2T H2T1 112.0 . .
C3T C2T H2T2 112.0 . .
C1T C2T H2T2 112.0 . .
H2T1 C2T H2T2 109.7 . .
C2T C3T C4T 106.2(5) . .
C2T C3T H3T1 110.5 . .
C4T C3T H3T1 110.5 . .
C2T C3T H3T2 110.5 . .
C4T C3T H3T2 110.5 . .
H3T1 C3T H3T2 108.7 . .
O1T C4T C3T 102.9(7) . .
O1T C4T H4T1 111.2 . .
C3T C4T H4T1 111.2 . .
O1T C4T H4T2 111.2 . .
C3T C4T H4T2 111.2 . .
H4T1 C4T H4T2 109.1 . .
C4TA O1TA C1TA 108.9(14) . .
C4TA O1TA K101 128.0(12) . .
C1TA O1TA K101 122.9(9) . .
O1TA C1TA C2TA 96.5(12) . .
O1TA C1TA H1T3 112.5 . .
C2TA C1TA H1T3 112.5 . .
O1TA C1TA H1T4 112.5 . .
C2TA C1TA H1T4 112.4 . .
H1T3 C1TA H1T4 110.0 . .
C3TA C2TA C1TA 93.8(9) . .
C3TA C2TA H2T3 113.0 . .
C1TA C2TA H2T3 113.0 . .
C3TA C2TA H2T4 113.0 . .
C1TA C2TA H2T4 112.9 . .
H2T3 C2TA H2T4 110.4 . .
C4TA C3TA C2TA 103.0(19) . .
C4TA C3TA H3T3 111.2 . .
C2TA C3TA H3T3 111.2 . .
C4TA C3TA H3T4 111.2 . .
C2TA C3TA H3T4 111.2 . .
H3T3 C3TA H3T4 109.1 . .
C3TA C4TA O1TA 111(2) . .
C3TA C4TA H4T3 109.3 . .
O1TA C4TA H4T3 109.3 . .
C3TA C4TA H4T4 109.3 . .
O1TA C4TA H4T4 109.3 . .
H4T3 C4TA H4T4 108.0 . .
O1U K201 O1U 180.00(10) 2 .
O1U K201 O201 86.95(4) 2 .
O1U K201 O201 93.05(4) . .
O1U K201 O201 93.05(4) 2 2
O1U K201 O201 86.95(4) . 2
O201 K201 O201 180.000(10) . 2
O1U K201 O202 80.44(4) 2 .
O1U K201 O202 99.56(4) . .
O201 K201 O202 61.01(4) . .
O201 K201 O202 118.99(4) 2 .
O1U K201 O202 99.56(4) 2 2
O1U K201 O202 80.44(4) . 2
O201 K201 O202 118.99(4) . 2
O201 K201 O202 61.01(4) 2 2
O202 K201 O202 180.00(4) . 2
O1U K201 O203 84.64(4) 2 .
O1U K201 O203 95.36(4) . .
O201 K201 O203 60.58(4) . .
O201 K201 O203 119.42(4) 2 .
O202 K201 O203 120.15(4) . .
O202 K201 O203 59.85(4) 2 .
O1U K201 O203 95.36(4) 2 2
O1U K201 O203 84.64(4) . 2
O201 K201 O203 119.42(4) . 2
O201 K201 O203 60.58(4) 2 2
O202 K201 O203 59.85(4) . 2
O202 K201 O203 120.15(4) 2 2
O203 K201 O203 180.00(7) . 2
O1U K201 C1UA 157.77(15) 2 .
O1U K201 C1UA 22.23(15) . .
O201 K201 C1UA 88.7(3) . .
O201 K201 C1UA 91.3(3) 2 .
O202 K201 C1UA 78.4(2) . .
O202 K201 C1UA 101.6(2) 2 .
O203 K201 C1UA 111.94(15) . .
O203 K201 C1UA 68.06(15) 2 .
O1U K201 C1UA 22.23(15) 2 2
O1U K201 C1UA 157.77(15) . 2
O201 K201 C1UA 91.3(3) . 2
O201 K201 C1UA 88.7(3) 2 2
O202 K201 C1UA 101.6(2) . 2
O202 K201 C1UA 78.4(2) 2 2
O203 K201 C1UA 68.06(15) . 2
O203 K201 C1UA 111.94(15) 2 2
C1UA K201 C1UA 180.0 . 2
C201 O201 C206 112.84(14) . .
C201 O201 K201 113.59(10) . .
C206 O201 K201 116.23(10) . .
C203 O202 C202 112.85(14) . .
C203 O202 K201 115.32(10) . .
C202 O202 K201 114.74(10) . .
C205 O203 C204 112.73(14) . .
C205 O203 K201 110.32(10) . .
C204 O203 K201 113.92(10) . .
O201 C201 C202 109.02(15) . .
O201 C201 H20A 109.9 . .
C202 C201 H20A 109.9 . .
O201 C201 H20B 109.9 . .
C202 C201 H20B 109.9 . .
H20A C201 H20B 108.3 . .
O202 C202 C201 109.77(15) . .
O202 C202 H20C 109.7 . .
C201 C202 H20C 109.7 . .
O202 C202 H20D 109.7 . .
C201 C202 H20D 109.7 . .
H20C C202 H20D 108.2 . .
O202 C203 C204 108.70(15) . 2
O202 C203 H20E 109.9 . .
C204 C203 H20E 109.9 2 .
O202 C203 H20F 109.9 . .
C204 C203 H20F 109.9 2 .
H20E C203 H20F 108.3 . .
O203 C204 C203 108.78(14) . 2
O203 C204 H20G 109.9 . .
C203 C204 H20G 109.9 2 .
O203 C204 H20H 109.9 . .
C203 C204 H20H 109.9 2 .
H20G C204 H20H 108.3 . .
O203 C205 C206 108.78(14) . .
O203 C205 H20I 109.9 . .
C206 C205 H20I 109.9 . .
O203 C205 H20J 109.9 . .
C206 C205 H20J 109.9 . .
H20I C205 H20J 108.3 . .
O201 C206 C205 108.92(15) . .
O201 C206 H20K 109.9 . .
C205 C206 H20K 109.9 . .
O201 C206 H20L 109.9 . .
C205 C206 H20L 109.9 . .
H20K C206 H20L 108.3 . .
C1UA O1U C4U 113.9(4) . .
C4U O1U C1U 102.2(2) . .
C1UA O1U K201 110.0(4) . .
C4U O1U K201 135.44(13) . .
C1U O1U K201 119.07(15) . .
O1U C1U C2U 103.7(3) . .
O1U C1U H1U1 111.0 . .
C2U C1U H1U1 111.0 . .
O1U C1U H1U2 111.0 . .
C2U C1U H1U2 111.0 . .
H1U1 C1U H1U2 109.0 . .
O1U C1UA C2U 105.7(6) . .
O1U C1UA K201 47.8(3) . .
C2U C1UA K201 153.5(4) . .
O1U C1UA H1U3 110.6 . .
C2U C1UA H1U3 110.6 . .
K201 C1UA H1U3 84.0 . .
O1U C1UA H1U4 110.6 . .
C2U C1UA H1U4 110.6 . .
K201 C1UA H1U4 83.6 . .
H1U3 C1UA H1U4 108.7 . .
C1U C2U C3U 102.3(2) . .
C3U C2U C1UA 104.7(3) . .
C1U C2U H2U1 111.3 . .
C3U C2U H2U1 111.3 . .
C1UA C2U H2U1 133.6 . .
C1U C2U H2U2 111.3 . .
C3U C2U H2U2 111.3 . .
C1UA C2U H2U2 82.6 . .
H2U1 C2U H2U2 109.2 . .
C4U C3U C2U 104.19(16) . .
C4U C3U H3U1 110.9 . .
C2U C3U H3U1 110.9 . .
C4U C3U H3U2 110.9 . .
C2U C3U H3U2 110.9 . .
H3U1 C3U H3U2 108.9 . .
O1U C4U C3U 108.11(18) . .
O1U C4U H4U1 110.1 . .
C3U C4U H4U1 110.1 . .
O1U C4U H4U2 110.1 . .
C3U C4U H4U2 110.1 . .
H4U1 C4U H4U2 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C2 1.7596(14) .
P1 P2 2.0976(6) .
P2 P3 2.0911(6) .
P3 C1 1.7619(14) .
C1 C2 1.402(2) .
C1 C3 1.4901(19) .
C2 C9 1.4921(19) .
C3 C4 1.400(2) .
C3 C8 1.401(2) .
C4 C5 1.390(2) .
C4 H4 0.9500 .
C5 C6 1.383(2) .
C5 H5 0.9500 .
C6 C7 1.388(2) .
C6 H6 0.9500 .
C7 C8 1.385(2) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C14 1.396(2) .
C9 C10 1.399(2) .
C10 C11 1.389(2) .
C10 H10 0.9500 .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C12 C13 1.378(3) .
C12 H12 0.9500 .
C13 C14 1.392(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
K101 O1TA 2.625(8) .
K101 O1TA 2.625(8) 2_556
K101 O102 2.7822(11) .
K101 O102 2.7822(11) 2_556
K101 O1T 2.786(3) 2_556
K101 O1T 2.786(3) .
K101 O103 2.7859(12) 2_556
K101 O103 2.7859(12) .
K101 O101 2.8245(11) .
K101 O101 2.8245(11) 2_556
O101 C101 1.418(2) .
O101 C106 1.423(2) .
O102 C103 1.411(2) .
O102 C102 1.429(2) .
O103 C105 1.417(2) .
O103 C104 1.427(3) .
C101 C102 1.477(3) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.490(3) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 C106 1.482(3) 2_556
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 C105 1.482(3) 2_556
C106 H10K 0.9900 .
C106 H10L 0.9900 .
O1T C1T 1.406(8) .
O1T C4T 1.422(11) .
C1T C2T 1.487(8) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.467(8) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T C4T 1.641(13) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
O1TA C4TA 1.39(3) .
O1TA C1TA 1.40(2) .
C1TA C2TA 1.60(2) .
C1TA H1T3 0.9900 .
C1TA H1T4 0.9900 .
C2TA C3TA 1.57(2) .
C2TA H2T3 0.9900 .
C2TA H2T4 0.9900 .
C3TA C4TA 1.02(3) .
C3TA H3T3 0.9900 .
C3TA H3T4 0.9900 .
C4TA H4T3 0.9900 .
C4TA H4T4 0.9900 .
K201 O1U 2.6702(13) 2
K201 O1U 2.6702(13) .
K201 O201 2.7715(12) .
K201 O201 2.7715(12) 2
K201 O202 2.7890(11) .
K201 O202 2.7890(11) 2
K201 O203 2.8557(11) .
K201 O203 2.8557(11) 2
K201 C1UA 3.388(8) .
K201 C1UA 3.388(8) 2
O201 C201 1.422(2) .
O201 C206 1.428(2) .
O202 C203 1.414(2) .
O202 C202 1.428(2) .
O203 C205 1.419(2) .
O203 C204 1.427(2) .
C201 C202 1.484(3) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.493(3) 2
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 C203 1.493(3) 2
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 C206 1.489(3) .
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 H20K 0.9900 .
C206 H20L 0.9900 .
O1U C1UA 1.364(7) .
O1U C4U 1.398(3) .
O1U C1U 1.454(4) .
C1U C2U 1.506(5) .
C1U H1U1 0.9900 .
C1U H1U2 0.9900 .
C1UA C2U 1.552(9) .
C1UA H1U3 0.9900 .
C1UA H1U4 0.9900 .
C2U C3U 1.509(3) .
C2U H2U1 0.9900 .
C2U H2U2 0.9900 .
C3U C4U 1.493(3) .
C3U H3U1 0.9900 .
C3U H3U2 0.9900 .
C4U H4U1 0.9900 .
C4U H4U2 0.9900 .
